Materials design and discovery are often hampered by the slow pace and materials and human costs associated with Edisonian trial-and-error screening approaches. Recent advances in computational power, theoretical methods, and data science techniques, however, are being manifest in a convergence of these tools to enable in silico materials discovery. Here, we present the development and deployment of computational materials data and data analytic approaches for crystalline organic semiconductors. The OCELOT (Organic Crystals in Electronic and Light-Oriented Technologies) infrastructure, consisting of a Python-based OCELOT application programming interface and OCELOT database, is designed to enable rapid materials exploration. The database contains a descriptor-based schema for high-throughput calculations that have been implemented on more than 56 000 experimental crystal structures derived from 47 000 distinct molecular structures. OCELOT is open-access and accessible via a web-user interface at https://oscar.as.uky.edu.
|Journal||Journal of Chemical Physics|
|State||Published - May 7 2021|
Bibliographical noteFunding Information:
This work was sponsored by the National Science Foundation through the Designing Materials to Revolutionize and Engineer our Future (NSF DMREF) program under Award No. DMR-1627428. M.M.H. acknowledges the NSF (Grant Nos. CHE-1565780 and 1954389) for the support of the OSC work at Oregon. We acknowledge the University of Kentucky Center for Computational Sciences and Information Technology Services Research Computing for its fantastic support and collaboration and use of the Lipscomb Compute Cluster and associated research computing resources. Computational resources were also provided through the NSF Extreme Science and Engineering Discovery Environment (XSEDE) program on Stampede2 at the service-provider through Allocation No. TG-CHE200119. We thank Dr. Jean-Luc Brédas, University of Arizona, for kindly providing the source code for the ZINDO package.
© 2021 Author(s).
ASJC Scopus subject areas
- Physics and Astronomy (all)
- Physical and Theoretical Chemistry